(3aR,6S,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole

C15H20O4S2 — CID 10860447

IUPAC(3aR,6S,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole
SMILESCc1ccc(S(=O)(=O)[C@H]2C[C@H]3OC(C)(C)O[C@H]3CS2)cc1
InChIInChI=1S/C15H20O4S2/c1-10-4-6-11(7-5-10)21(16,17)14-8-12-13(9-20-14)19-15(2,3)18-12/h4-7,12-14H,8-9H2,1-3H3/t12-,13+,14+/m1/s1
InChIKeyUMMDIAHOZRUXQV-RDBSUJKOSA-N
MW328.46 g/mol
LogP2.75
Rot. Bonds2

About (3aR,6S,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole

(3aR,6S,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole (PubChem CID 10860447) has the molecular formula C15H20O4S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is (3aR,6S,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,6S,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole
PubChem CID10860447
Molecular FormulaC15H20O4S2
Molecular Weight328.46 g/mol
Exact Mass328.08
IUPAC Name(3aR,6S,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole
SMILESCc1ccc(S(=O)(=O)[C@H]2C[C@H]3OC(C)(C)O[C@H]3CS2)cc1
InChIInChI=1S/C15H20O4S2/c1-10-4-6-11(7-5-10)21(16,17)14-8-12-13(9-20-14)19-15(2,3)18-12/h4-7,12-14H,8-9H2,1-3H3/t12-,13+,14+/m1/s1
InChIKeyUMMDIAHOZRUXQV-RDBSUJKOSA-N
XLogP2.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6S,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole with MolForge

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Related Compounds

2-(4-methylphenyl)sulfonyl-1,4-dithiane
CID 87982861
[(3aR,6S,7S,7aR)-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-methylbenzenesulfonate
CID 54316744
[(3aR,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 88559759
(1R,3R,5S,7S)-1,7-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane
CID 11522162
[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 14889030
[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 13122564
[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11120656
[(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 51063167
N-(1-adamantyl)-N,4-dimethylbenzenesulfonamide
CID 22204446
cis-(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde
CID 89149050
[(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methyl 4-methylbenzenesulfonate
CID 12897389
2-[(1R,6R,8R,9S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-yl]ethyl 4-methylbenzenesulfonate
CID 88913777

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole?
The IUPAC name of (3aR,6S,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole (CID 10860447) is (3aR,6S,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aR,6S,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole?
The canonical SMILES for (3aR,6S,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole is Cc1ccc(S(=O)(=O)[C@H]2C[C@H]3OC(C)(C)O[C@H]3CS2)cc1.
What is the InChIKey of (3aR,6S,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole?
The InChIKey is UMMDIAHOZRUXQV-RDBSUJKOSA-N. The full InChI is InChI=1S/C15H20O4S2/c1-10-4-6-11(7-5-10)21(16,17)14-8-12-13(9-20-14)19-15(2,3)18-12/h4-7,12-14H,8-9H2,1-3H3/t12-,13+,14+/m1/s1.
What are the key properties of (3aR,6S,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole?
(3aR,6S,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole has a molecular weight of 328.46 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole is sourced from PubChem (CID 10860447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).